N-ethyl-4-[4-formyl-2-(furan-3-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide

C20H24N4O4 — CID 89383708

IUPACN-ethyl-4-[4-formyl-2-(furan-3-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2ccc(C=O)cc2NC(=O)c2ccoc2)CC1
InChIInChI=1S/C20H24N4O4/c1-2-21-20(27)24-8-3-7-23(9-10-24)18-5-4-15(13-25)12-17(18)22-19(26)16-6-11-28-14-16/h4-6,11-14H,2-3,7-10H2,1H3,(H,21,27)(H,22,26)
InChIKeyZUQZYDQUMLITAM-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.59
Rot. Bonds5

About N-ethyl-4-[4-formyl-2-(furan-3-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide

N-ethyl-4-[4-formyl-2-(furan-3-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 89383708) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is N-ethyl-4-[4-formyl-2-(furan-3-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[4-formyl-2-(furan-3-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID89383708
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC NameN-ethyl-4-[4-formyl-2-(furan-3-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2ccc(C=O)cc2NC(=O)c2ccoc2)CC1
InChIInChI=1S/C20H24N4O4/c1-2-21-20(27)24-8-3-7-23(9-10-24)18-5-4-15(13-25)12-17(18)22-19(26)16-6-11-28-14-16/h4-6,11-14H,2-3,7-10H2,1H3,(H,21,27)(H,22,26)
InChIKeyZUQZYDQUMLITAM-UHFFFAOYSA-N
XLogP2.59
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[4-acetyl-2-[(3,5-difluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 143386828
4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15605139
4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604934
2,4-dichloro-1-propylbenzene;N-[2-(4-formyl-1,4-diazepan-1-yl)-5-propanoylphenyl]furan-3-carboxamide;N-methylethanamine
CID 143386834
4-[2-[(3-chlorobenzoyl)amino]-4-[(2-phenylcyclopropyl)carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604936
4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15605007
4-[2-[(3-chlorobenzoyl)amino]-4-[[(Z)-3-sulfanylnonadec-10-enyl]carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 87701616
4-(2,4-dimethylphenyl)-N-ethylpiperazine-1-carboxamide
CID 3746757
4-[4-(benzylcarbamoyl)-2-(3-chloroanilino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 69407494
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23882847
4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 69105577
3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde
CID 81146146

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[4-formyl-2-(furan-3-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-ethyl-4-[4-formyl-2-(furan-3-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide (CID 89383708) is N-ethyl-4-[4-formyl-2-(furan-3-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[4-formyl-2-(furan-3-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-ethyl-4-[4-formyl-2-(furan-3-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(c2ccc(C=O)cc2NC(=O)c2ccoc2)CC1.
What is the InChIKey of N-ethyl-4-[4-formyl-2-(furan-3-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is ZUQZYDQUMLITAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-2-21-20(27)24-8-3-7-23(9-10-24)18-5-4-15(13-25)12-17(18)22-19(26)16-6-11-28-14-16/h4-6,11-14H,2-3,7-10H2,1H3,(H,21,27)(H,22,26).
What are the key properties of N-ethyl-4-[4-formyl-2-(furan-3-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide?
N-ethyl-4-[4-formyl-2-(furan-3-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 384.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[4-formyl-2-(furan-3-carbonylamino)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 89383708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).